2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylpentanoic acid

C15H19NO4 — CID 2793617

IUPAC2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C15H19NO4/c1-7(2)5-10(15(19)20)16-13(17)11-8-3-4-9(6-8)12(11)14(16)18/h3-4,7-12H,5-6H2,1-2H3,(H,19,20)
InChIKeyDHQLZILRNNWMGY-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.29
Rot. Bonds4

About 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylpentanoic acid

2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylpentanoic acid (PubChem CID 2793617) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylpentanoic acid
PubChem CID2793617
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C15H19NO4/c1-7(2)5-10(15(19)20)16-13(17)11-8-3-4-9(6-8)12(11)14(16)18/h3-4,7-12H,5-6H2,1-2H3,(H,19,20)
InChIKeyDHQLZILRNNWMGY-UHFFFAOYSA-N
XLogP1.29
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3,5-Dioxo-4-aza-tricyclo[5.2.1.0*2,6*]dec-8-en-4-yl)-acetic acid
CID 315730
3-(3a-methyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)propanoic acid
CID 3245308
3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)propanoic acid
CID 2793407
2-(1,3-Dioxo-1,3,3a,4,7,7a-hexahydro-isoindol-2-yl)-4-methyl-pentanoic acid
CID 4992564
4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)butanoic acid
CID 2790628
2,6-bis(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)hexanoic acid
CID 649945
4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butanoic acid
CID 677385
2-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)propanoic acid
CID 315731
6-(1,3-dioxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl)hexanoic acid
CID 2790629
2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetic acid
CID 640233
2-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)-3-methylbutanoic acid
CID 315733
methyl 2-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)-3-methylbutanoate
CID 2883060

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylpentanoic acid?
The IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylpentanoic acid (CID 2793617) is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylpentanoic acid?
The canonical SMILES for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylpentanoic acid is CC(C)CC(C(=O)O)N1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylpentanoic acid?
The InChIKey is DHQLZILRNNWMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-7(2)5-10(15(19)20)16-13(17)11-8-3-4-9(6-8)12(11)14(16)18/h3-4,7-12H,5-6H2,1-2H3,(H,19,20).
What are the key properties of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylpentanoic acid?
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylpentanoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylpentanoic acid is sourced from PubChem (CID 2793617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).